2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetonitrile

C9H14N2O3S — CID 104919832

IUPAC2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetonitrile
SMILESCOCC1=CCN(S(=O)(=O)CC#N)CC1
InChIInChI=1S/C9H14N2O3S/c1-14-8-9-2-5-11(6-3-9)15(12,13)7-4-10/h2H,3,5-8H2,1H3
InChIKeyVJEHVYULXACAKR-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.12
Rot. Bonds4

About 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetonitrile

2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetonitrile (PubChem CID 104919832) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetonitrile
PubChem CID104919832
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetonitrile
SMILESCOCC1=CCN(S(=O)(=O)CC#N)CC1
InChIInChI=1S/C9H14N2O3S/c1-14-8-9-2-5-11(6-3-9)15(12,13)7-4-10/h2H,3,5-8H2,1H3
InChIKeyVJEHVYULXACAKR-UHFFFAOYSA-N
XLogP0.12
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetonitrile?
The IUPAC name of 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetonitrile (CID 104919832) is 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetonitrile.
What is the SMILES notation for 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetonitrile?
The canonical SMILES for 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetonitrile is COCC1=CCN(S(=O)(=O)CC#N)CC1.
What is the InChIKey of 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetonitrile?
The InChIKey is VJEHVYULXACAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-14-8-9-2-5-11(6-3-9)15(12,13)7-4-10/h2H,3,5-8H2,1H3.
What are the key properties of 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetonitrile?
2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetonitrile has a molecular weight of 230.29 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetonitrile is sourced from PubChem (CID 104919832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).